Structural, electronic, and magnetic properties in FeAlAu n ( n = 1–6) clusters: A first-principles study

The geometries, electronic and magnetic properties of the trimetallic clusters FeAlAu n ( n = 1–6) are systematically investigated using density functional theory (DFT). A number of new isomers are obtained to probe the structural evolutions. All doped clusters show larger relative binding energies than pure Au n +2 partners, indicating that doping with Fe and Al atoms can stabilize the Au n clusters. The highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gaps, vertical ionization potentials and vertical electron affinities are also studied and compared with those of pure gold clusters. Magnetism calculations demonstrate that the magnetic moments of FeAlAu n clusters each show a pronounced odd–even oscillation with the number of Au atoms.